1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

C27H33N5O3 — CID 43930987

About 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 43930987) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 43930987
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC5)cc4)C3)n2)cc1
• InChI: InChI=1S/C27H33N5O3/c1-34-24-12-8-21(9-13-24)26-29-25(35-30-26)19-31-14-4-5-22(18-31)27(33)28-17-20-6-10-23(11-7-20)32-15-2-3-16-32/h6-13,22H,2-5,14-19H2,1H3,(H,28,33)
• InChIKey: WNIRBFJVPRWMTI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (CID 43930987) is 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC5)cc4)C3)n2)cc1.

What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is WNIRBFJVPRWMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-34-24-12-8-21(9-13-24)26-29-25(35-30-26)19-31-14-4-5-22(18-31)27(33)28-17-20-6-10-23(11-7-20)32-15-2-3-16-32/h6-13,22H,2-5,14-19H2,1H3,(H,28,33).

What are the key properties of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).